Information card for entry 7202313

Structure parameters

• Common name: bis((RS)-1-phenylethylammonium) naphthalenedicarboxylate
• Chemical name: bis((RS)-1-phenylethylammonium) naphthalenedicarboxylate
• Formula: C28 H30 N2 O4
• Calculated formula: C28 H30 N2 O4
• SMILES: c1c(ccc2cc(ccc12)C(=O)[O-])C(=O)[O-].[NH3+]C(c1ccccc1)C.[NH3+]C(c1ccccc1)C
• Title of publication: Structural and melting point characterisation of six chiral ammonium naphthalene carboxylate salts
• Authors of publication: Lemmerer, Andreas; Bourne, Susan A.; Fernandes, Manuel A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1605
• a: 6.1211 ± 0.0005 Å
• b: 9.6478 ± 0.0008 Å
• c: 10.5813 ± 0.0011 Å
• α: 94.483 ± 0.004°
• β: 98.503 ± 0.004°
• γ: 103.126 ± 0.005°
• Cell volume: 597.8 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No